88675
  -OEChem-05052414433D

 34 35  0     0  0  0  0  0  0999 V2000
    1.5733    1.3281    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -1.3282   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.2220    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.2220   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    2.4267    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -2.4268   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    1.2221    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.2219   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    2.4268    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -2.4266   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    2.0797   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    0.6970    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.0800    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.6968   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    3.3779    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -3.3780   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.2460    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -1.2458   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    3.3647    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -3.3646   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    3.1470   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.9751   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    1.8270   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    1.5375    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    0.3044    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.1133    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -3.1473    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -1.9754    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.8274    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5373   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.3044   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -0.1134   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88675

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.84
10 -0.15
11 -0.15
12 -0.15
13 0.37
14 0.37
15 0.37
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.84
20 0.15
21 0.15
22 0.15
4 0.1
5 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
6 3 4 6 7 9 11 rings
6 3 5 6 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00015A6300000001

> <PUBCHEM_MMFF94_ENERGY>
139.0272

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.332

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17474670551204020041
11680986 33 18339072696779067474
12382932 28 18269547394010320649
12423570 1 10176700746508210222
12524768 44 18200599210376948527
13140716 1 18340206289399456001
13172582 1 18050284760915757283
14251711 518 18409730676960769667
14614273 12 18116420634561460469
14790565 3 17692839007279522200
16945 1 18409729564547934983
193761 8 18410856559660888581
19930374 2 17540224594077604880
20511035 2 18271795783725389716
20645477 70 16684282773767168711
20905425 154 18270686484004387326
21501502 16 18411419513935650949
22344851 341 18410859897177577418
22802520 49 18056784193407138326
2334 1 18411981394763988419
23388829 49 18123168350137010378
23402539 116 17765994287551989996
23419403 2 16397097689126876480
23463225 33 18192139615273160976
23552423 10 18334861635943043516
23559900 14 17912651203515637502
2748010 2 18412263934855665335
2897 32 18337956688187175701
353137 74 18265340688255349460
53812653 166 17694212275373415529
589210 1 18411700988870163585
81228 2 18340205305857369201

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
3.88
3.3
0.9
0.18
0
0
0
0
-0.56
0
0.64
0
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.555

> <PUBCHEM_SHAPE_VOLUME>
174.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$